REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p5v_1_C DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.004 0.000 1.109 5 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 L N 4.839 126.057 121.223 -0.008 0.000 2.261 6 L HA 0.544 4.884 4.340 -0.000 0.000 0.289 6 L C 0.467 177.325 176.870 -0.020 0.000 1.059 6 L CA -0.857 53.974 54.840 -0.015 0.000 0.816 6 L CB 0.590 42.636 42.059 -0.021 0.000 1.191 6 L HN 0.634 nan 8.230 nan 0.000 0.431 7 D N 2.049 122.439 120.400 -0.016 0.000 2.478 7 D HA 0.120 4.759 4.640 -0.000 0.000 0.263 7 D C 0.880 177.167 176.300 -0.021 0.000 1.153 7 D CA -0.867 53.123 54.000 -0.017 0.000 1.038 7 D CB 0.898 41.691 40.800 -0.011 0.000 1.120 7 D HN 0.229 nan 8.370 nan 0.000 0.564 8 K N -0.896 119.492 120.400 -0.020 0.000 2.144 8 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 8 K C 1.493 178.083 176.600 -0.017 0.000 1.047 8 K CA 1.967 58.242 56.287 -0.021 0.000 0.927 8 K CB -0.394 32.097 32.500 -0.016 0.000 0.716 8 K HN 0.544 nan 8.250 nan 0.000 0.454 9 T N 1.072 115.619 114.554 -0.012 0.000 2.770 9 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 9 T C 1.260 175.955 174.700 -0.007 0.000 1.039 9 T CA 1.277 63.372 62.100 -0.008 0.000 1.142 9 T CB -0.275 68.590 68.868 -0.005 0.000 0.868 9 T HN 0.280 nan 8.240 nan 0.000 0.435 10 D N 1.210 121.605 120.400 -0.009 0.000 2.123 10 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 10 D C 2.080 178.372 176.300 -0.013 0.000 0.992 10 D CA 0.722 54.717 54.000 -0.008 0.000 0.833 10 D CB -0.210 40.584 40.800 -0.009 0.000 0.954 10 D HN 0.226 nan 8.370 nan 0.000 0.455 11 I N 0.907 121.462 120.570 -0.024 0.000 2.179 11 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 11 I C 2.321 178.424 176.117 -0.023 0.000 1.088 11 I CA 0.978 62.258 61.300 -0.035 0.000 1.357 11 I CB -0.988 36.980 38.000 -0.054 0.000 1.051 11 I HN -0.045 nan 8.210 nan 0.000 0.409 12 K N 1.535 121.925 120.400 -0.016 0.000 2.032 12 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 12 K C 2.041 178.641 176.600 -0.000 0.000 1.048 12 K CA 1.446 57.728 56.287 -0.008 0.000 0.927 12 K CB -0.511 31.985 32.500 -0.006 0.000 0.712 12 K HN 0.249 nan 8.250 nan 0.000 0.441 13 I N 0.442 121.014 120.570 0.003 0.000 2.118 13 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 13 I C 2.170 178.298 176.117 0.020 0.000 1.070 13 I CA 1.481 62.790 61.300 0.014 0.000 1.327 13 I CB -0.324 37.685 38.000 0.017 0.000 1.034 13 I HN 0.172 nan 8.210 nan 0.000 0.405 14 L N -0.132 121.097 121.223 0.010 0.000 2.012 14 L HA -0.270 4.069 4.340 -0.000 0.000 0.210 14 L C 2.686 179.560 176.870 0.008 0.000 1.073 14 L CA 1.562 56.406 54.840 0.007 0.000 0.748 14 L CB -0.673 41.382 42.059 -0.007 0.000 0.891 14 L HN 0.328 nan 8.230 nan 0.000 0.431 15 Q N -0.723 119.078 119.800 0.001 0.000 2.124 15 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 15 Q C 2.329 178.335 176.000 0.010 0.000 0.977 15 Q CA 1.471 57.276 55.803 0.002 0.000 0.850 15 Q CB -0.167 28.569 28.738 -0.004 0.000 0.901 15 Q HN 0.367 nan 8.270 nan 0.000 0.429 16 V N 0.860 120.782 119.914 0.014 0.000 2.323 16 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 16 V C 2.120 178.234 176.094 0.033 0.000 1.041 16 V CA 1.422 63.734 62.300 0.019 0.000 1.025 16 V CB -0.397 31.436 31.823 0.017 0.000 0.656 16 V HN 0.349 nan 8.190 nan 0.000 0.451 17 L N -0.553 120.699 121.223 0.049 0.000 2.141 17 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 17 L C 2.664 179.582 176.870 0.080 0.000 1.094 17 L CA 1.314 56.208 54.840 0.091 0.000 0.763 17 L CB -0.521 41.623 42.059 0.142 0.000 0.908 17 L HN 0.406 nan 8.230 nan 0.000 0.437 18 Q N -0.354 119.470 119.800 0.040 0.000 2.124 18 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 18 Q C 1.980 177.992 176.000 0.020 0.000 0.977 18 Q CA 1.171 56.986 55.803 0.020 0.000 0.850 18 Q CB 0.093 28.834 28.738 0.004 0.000 0.901 18 Q HN 0.452 nan 8.270 nan 0.000 0.429 19 E N 0.225 120.437 120.200 0.020 0.000 2.170 19 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 19 E C 0.237 176.849 176.600 0.021 0.000 0.981 19 E CA 0.571 56.980 56.400 0.014 0.000 0.830 19 E CB 0.224 29.930 29.700 0.010 0.000 0.775 19 E HN 0.334 nan 8.360 nan 0.000 0.470 20 N N 0.419 119.138 118.700 0.032 0.000 2.750 20 N HA 0.150 4.890 4.740 -0.000 0.000 0.253 20 N C 0.595 176.135 175.510 0.050 0.000 1.408 20 N CA 0.035 53.103 53.050 0.030 0.000 0.780 20 N CB 1.452 39.949 38.487 0.018 0.000 1.191 20 N HN 0.004 nan 8.380 nan 0.000 0.511 21 G N 0.382 109.227 108.800 0.075 0.000 2.535 21 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 21 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 21 G C 1.187 176.095 174.900 0.012 0.000 1.122 21 G CA 0.394 45.580 45.100 0.142 0.000 0.769 21 G HN 0.322 nan 8.290 nan 0.000 0.549 22 R N -0.311 120.178 120.500 -0.019 0.000 2.696 22 R HA 0.375 4.715 4.340 -0.000 0.000 0.355 22 R C -0.081 176.184 176.300 -0.058 0.000 1.138 22 R CA -0.380 55.679 56.100 -0.068 0.000 1.059 22 R CB -0.156 30.118 30.300 -0.043 0.000 1.380 22 R HN 0.156 nan 8.270 nan 0.000 0.578 23 L N 2.189 123.385 121.223 -0.046 0.000 2.380 23 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 23 L C 0.654 177.495 176.870 -0.048 0.000 1.138 23 L CA -0.079 54.741 54.840 -0.033 0.000 0.832 23 L CB 1.321 43.372 42.059 -0.012 0.000 1.124 23 L HN 0.324 nan 8.230 nan 0.000 0.454 24 T N -0.538 113.993 114.554 -0.038 0.000 2.903 24 T HA -0.047 4.303 4.350 -0.000 0.000 0.314 24 T C 0.959 175.642 174.700 -0.029 0.000 1.078 24 T CA -0.473 61.605 62.100 -0.038 0.000 1.114 24 T CB 0.672 69.523 68.868 -0.028 0.000 0.987 24 T HN 0.611 nan 8.240 nan 0.000 0.548 25 N N 0.949 119.632 118.700 -0.029 0.000 2.205 25 N HA -0.122 4.617 4.740 -0.000 0.000 0.186 25 N C 1.600 177.102 175.510 -0.012 0.000 1.015 25 N CA 1.217 54.256 53.050 -0.018 0.000 0.862 25 N CB -0.599 37.877 38.487 -0.017 0.000 0.986 25 N HN 0.538 nan 8.380 nan 0.000 0.429 26 V N 0.670 120.576 119.914 -0.014 0.000 2.255 26 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 26 V C 2.179 178.268 176.094 -0.008 0.000 1.051 26 V CA 1.916 64.210 62.300 -0.010 0.000 1.018 26 V CB -0.562 31.255 31.823 -0.011 0.000 0.641 26 V HN 0.411 nan 8.190 nan 0.000 0.445 27 E N -0.552 119.642 120.200 -0.010 0.000 2.106 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 27 E C 2.116 178.714 176.600 -0.004 0.000 0.984 27 E CA 1.127 57.523 56.400 -0.007 0.000 0.806 27 E CB -0.166 29.529 29.700 -0.008 0.000 0.750 27 E HN 0.409 nan 8.360 nan 0.000 0.458 28 L N 1.315 122.535 121.223 -0.004 0.000 1.970 28 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 28 L C 2.447 179.318 176.870 0.002 0.000 1.071 28 L CA 2.464 57.305 54.840 0.001 0.000 0.751 28 L CB -0.904 41.157 42.059 0.003 0.000 0.889 28 L HN 0.077 nan 8.230 nan 0.000 0.432 29 S N -1.348 114.352 115.700 -0.000 0.000 2.399 29 S HA -0.275 4.194 4.470 -0.000 0.000 0.231 29 S C 1.937 176.537 174.600 -0.001 0.000 1.022 29 S CA 1.264 59.464 58.200 -0.000 0.000 0.983 29 S CB -0.818 62.381 63.200 -0.001 0.000 0.803 29 S HN 0.685 nan 8.310 nan 0.000 0.480 30 E N 1.485 121.684 120.200 -0.002 0.000 2.051 30 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 30 E C 2.308 178.908 176.600 -0.001 0.000 0.991 30 E CA 0.930 57.329 56.400 -0.001 0.000 0.799 30 E CB -0.110 29.589 29.700 -0.002 0.000 0.748 30 E HN 0.557 nan 8.360 nan 0.000 0.449 31 R N -0.021 120.479 120.500 0.000 0.000 2.148 31 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 31 R C 2.215 178.515 176.300 0.001 0.000 1.103 31 R CA 1.197 57.298 56.100 0.001 0.000 0.983 31 R CB 0.010 30.311 30.300 0.002 0.000 0.874 31 R HN 0.253 nan 8.270 nan 0.000 0.451 32 V N -2.861 117.054 119.914 0.002 0.000 3.514 32 V HA 0.467 4.586 4.120 -0.000 0.000 0.301 32 V C 0.632 176.726 176.094 -0.000 0.000 1.346 32 V CA 0.055 62.356 62.300 0.001 0.000 1.156 32 V CB -0.085 31.739 31.823 0.003 0.000 1.029 32 V HN 0.195 nan 8.190 nan 0.000 0.428 33 A N 0.228 123.047 122.820 -0.000 0.000 2.640 33 A HA -0.168 4.151 4.320 -0.000 0.000 0.300 33 A C -0.093 177.491 177.584 -0.001 0.000 1.499 33 A CA 1.593 53.629 52.037 -0.001 0.000 0.759 33 A CB -2.226 16.773 19.000 -0.001 0.000 1.048 33 A HN 0.736 nan 8.150 nan 0.000 0.450 34 L N -0.375 120.847 121.223 -0.000 0.000 2.354 34 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 34 L C 0.813 177.683 176.870 -0.001 0.000 1.008 34 L CA -0.866 53.974 54.840 -0.000 0.000 0.819 34 L CB 2.184 44.243 42.059 0.001 0.000 1.339 34 L HN 0.319 nan 8.230 nan 0.000 0.420 35 S N 1.757 117.456 115.700 -0.001 0.000 2.573 35 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 35 S C -1.692 172.908 174.600 -0.001 0.000 1.346 35 S CA -0.823 57.376 58.200 -0.001 0.000 1.034 35 S CB 0.983 64.182 63.200 -0.001 0.000 0.879 35 S HN 0.453 nan 8.310 nan 0.000 0.528 36 P HA -0.107 nan 4.420 nan 0.000 0.215 36 P C 1.662 178.961 177.300 -0.002 0.000 1.153 36 P CA 0.967 64.065 63.100 -0.003 0.000 0.853 36 P CB 0.058 31.756 31.700 -0.004 0.000 0.788 37 S N -0.854 114.846 115.700 -0.001 0.000 2.355 37 S HA -0.026 4.444 4.470 -0.000 0.000 0.222 37 S C -0.585 174.016 174.600 0.001 0.000 1.031 37 S CA 1.493 59.692 58.200 -0.000 0.000 0.993 37 S CB -1.901 61.299 63.200 -0.001 0.000 0.859 37 S HN 0.064 nan 8.310 nan 0.000 0.453 38 P HA -0.073 nan 4.420 nan 0.000 0.216 38 P C 1.861 179.163 177.300 0.003 0.000 1.153 38 P CA 0.879 63.980 63.100 0.002 0.000 0.858 38 P CB -0.385 31.315 31.700 0.001 0.000 0.789 39 C N -1.085 118.217 119.300 0.003 0.000 2.429 39 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 39 C C 2.606 177.600 174.990 0.008 0.000 1.262 39 C CA 0.471 59.492 59.018 0.005 0.000 1.733 39 C CB -1.840 25.902 27.740 0.004 0.000 2.010 39 C HN 0.115 nan 8.230 nan 0.000 0.483 40 L N 0.326 121.552 121.223 0.006 0.000 2.141 40 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 40 L C 2.948 179.824 176.870 0.010 0.000 1.094 40 L CA 1.527 56.371 54.840 0.007 0.000 0.763 40 L CB -0.675 41.385 42.059 0.002 0.000 0.908 40 L HN 0.431 nan 8.230 nan 0.000 0.437 41 R N -0.032 120.473 120.500 0.008 0.000 2.070 41 R HA -0.204 4.136 4.340 -0.000 0.000 0.233 41 R C 2.397 178.704 176.300 0.012 0.000 1.137 41 R CA 1.604 57.709 56.100 0.009 0.000 0.945 41 R CB -0.128 30.176 30.300 0.006 0.000 0.845 41 R HN 0.247 nan 8.270 nan 0.000 0.430 42 R N 0.197 120.704 120.500 0.011 0.000 2.083 42 R HA -0.181 4.158 4.340 -0.000 0.000 0.237 42 R C 2.372 178.683 176.300 0.019 0.000 1.137 42 R CA 1.703 57.810 56.100 0.012 0.000 0.951 42 R CB -0.595 29.711 30.300 0.010 0.000 0.851 42 R HN 0.206 nan 8.270 nan 0.000 0.434 43 L N 1.498 122.736 121.223 0.026 0.000 2.012 43 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 43 L C 2.141 179.039 176.870 0.047 0.000 1.073 43 L CA 1.943 56.809 54.840 0.043 0.000 0.748 43 L CB -0.557 41.533 42.059 0.052 0.000 0.891 43 L HN -0.067 nan 8.230 nan 0.000 0.431 44 K N -0.368 120.054 120.400 0.037 0.000 2.063 44 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 44 K C 2.162 178.779 176.600 0.028 0.000 1.048 44 K CA 1.952 58.260 56.287 0.035 0.000 0.928 44 K CB -0.344 32.170 32.500 0.024 0.000 0.713 44 K HN 0.561 nan 8.250 nan 0.000 0.442 45 Q N -0.202 119.611 119.800 0.021 0.000 2.084 45 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 45 Q C 2.140 178.148 176.000 0.014 0.000 0.978 45 Q CA 1.698 57.510 55.803 0.015 0.000 0.844 45 Q CB -0.133 28.612 28.738 0.011 0.000 0.898 45 Q HN 0.306 nan 8.270 nan 0.000 0.426 46 L N 0.458 121.691 121.223 0.017 0.000 2.079 46 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 46 L C 2.133 179.008 176.870 0.009 0.000 1.081 46 L CA 1.264 56.111 54.840 0.012 0.000 0.752 46 L CB -0.340 41.728 42.059 0.015 0.000 0.896 46 L HN 0.274 nan 8.230 nan 0.000 0.433 47 E N -0.078 120.136 120.200 0.024 0.000 2.072 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 47 E C 1.718 178.326 176.600 0.014 0.000 0.982 47 E CA 1.224 57.638 56.400 0.024 0.000 0.803 47 E CB -0.024 29.717 29.700 0.068 0.000 0.755 47 E HN 0.446 nan 8.360 nan 0.000 0.453 48 D N 0.534 120.945 120.400 0.018 0.000 2.178 48 D HA -0.102 4.537 4.640 -0.000 0.000 0.202 48 D C 1.658 177.961 176.300 0.006 0.000 0.974 48 D CA 1.120 55.128 54.000 0.012 0.000 0.841 48 D CB -0.150 40.658 40.800 0.013 0.000 0.953 48 D HN 0.157 nan 8.370 nan 0.000 0.478 49 A N -0.415 122.407 122.820 0.004 0.000 2.167 49 A HA 0.360 4.680 4.320 -0.000 0.000 0.214 49 A C 1.879 179.462 177.584 -0.003 0.000 1.151 49 A CA 1.301 53.339 52.037 0.002 0.000 0.735 49 A CB -0.263 18.738 19.000 0.002 0.000 0.802 49 A HN 0.278 nan 8.150 nan 0.000 0.467 50 G N -1.169 107.626 108.800 -0.008 0.000 2.141 50 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 50 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 50 G C 0.773 175.658 174.900 -0.024 0.000 0.984 50 G CA 0.433 45.523 45.100 -0.017 0.000 0.660 50 G HN 0.408 nan 8.290 nan 0.000 0.525 51 I N 0.100 120.657 120.570 -0.021 0.000 2.202 51 I HA -0.030 4.140 4.170 -0.000 0.000 0.242 51 I C 1.448 177.534 176.117 -0.050 0.000 1.091 51 I CA 1.020 62.306 61.300 -0.023 0.000 1.368 51 I CB -0.149 37.843 38.000 -0.013 0.000 1.058 51 I HN 0.077 nan 8.210 nan 0.000 0.410 52 V N 3.425 123.295 119.914 -0.074 0.000 2.372 52 V HA 0.063 4.183 4.120 -0.000 0.000 0.261 52 V C 1.366 177.360 176.094 -0.167 0.000 1.055 52 V CA -0.044 62.161 62.300 -0.159 0.000 0.930 52 V CB 0.535 32.232 31.823 -0.208 0.000 1.031 52 V HN 0.420 nan 8.190 nan 0.000 0.479 53 R N 3.514 123.919 120.500 -0.158 0.000 2.223 53 R HA 0.254 4.594 4.340 -0.000 0.000 0.198 53 R C 0.674 176.891 176.300 -0.138 0.000 0.984 53 R CA 0.139 56.172 56.100 -0.113 0.000 1.018 53 R CB 0.653 30.914 30.300 -0.066 0.000 0.945 53 R HN 0.630 nan 8.270 nan 0.000 0.479 54 Q N -0.398 119.260 119.800 -0.236 0.000 2.545 54 Q HA 0.235 4.575 4.340 -0.000 0.000 0.273 54 Q C -1.943 173.846 176.000 -0.351 0.000 0.975 54 Q CA -0.754 54.930 55.803 -0.199 0.000 0.876 54 Q CB 1.680 30.369 28.738 -0.081 0.000 1.472 54 Q HN 0.140 nan 8.270 nan 0.000 0.389 55 Y N 0.004 120.302 120.300 -0.003 0.000 2.387 55 Y HA 0.808 5.358 4.550 -0.001 0.000 0.336 55 Y C 0.068 175.964 175.900 -0.007 0.000 1.067 55 Y CA -0.347 57.750 58.100 -0.004 0.000 1.114 55 Y CB 2.342 40.799 38.460 -0.005 0.000 1.208 55 Y HN 0.611 nan 8.280 nan 0.000 0.458 56 A N 1.506 124.410 122.820 0.140 0.000 2.455 56 A HA 0.816 5.136 4.320 -0.000 0.000 0.300 56 A C -1.192 176.423 177.584 0.052 0.000 1.040 56 A CA -0.748 51.329 52.037 0.067 0.000 0.697 56 A CB 0.727 19.746 19.000 0.031 0.000 1.265 56 A HN 0.872 nan 8.150 nan 0.000 0.407 57 A N 2.232 125.070 122.820 0.030 0.000 2.404 57 A HA 0.600 4.920 4.320 -0.000 0.000 0.273 57 A C -0.328 177.257 177.584 0.002 0.000 1.144 57 A CA -0.064 51.981 52.037 0.014 0.000 0.806 57 A CB -0.332 18.671 19.000 0.004 0.000 1.080 57 A HN 0.826 nan 8.150 nan 0.000 0.509 58 L N 4.256 125.480 121.223 0.002 0.000 2.262 58 L HA 0.362 4.701 4.340 -0.000 0.000 0.288 58 L C -0.248 176.614 176.870 -0.014 0.000 1.035 58 L CA -0.189 54.648 54.840 -0.004 0.000 0.820 58 L CB 0.749 42.811 42.059 0.005 0.000 1.204 58 L HN 0.597 nan 8.230 nan 0.000 0.424 59 L N 1.681 122.880 121.223 -0.039 0.000 2.416 59 L HA 0.370 4.709 4.340 -0.000 0.000 0.262 59 L C 0.733 177.567 176.870 -0.060 0.000 1.093 59 L CA -0.368 54.441 54.840 -0.052 0.000 0.801 59 L CB 1.668 43.681 42.059 -0.077 0.000 1.191 59 L HN 0.554 nan 8.230 nan 0.000 0.459 60 S N 1.465 117.137 115.700 -0.047 0.000 2.439 60 S HA 0.262 4.731 4.470 -0.000 0.000 0.282 60 S C -1.644 172.913 174.600 -0.073 0.000 1.170 60 S CA -1.463 56.715 58.200 -0.037 0.000 1.054 60 S CB 1.020 64.216 63.200 -0.007 0.000 0.956 60 S HN 0.329 nan 8.310 nan 0.000 0.490 61 P HA -0.134 nan 4.420 nan 0.000 0.215 61 P C 0.957 178.243 177.300 -0.022 0.000 1.157 61 P CA 1.351 64.364 63.100 -0.145 0.000 0.874 61 P CB 0.070 31.695 31.700 -0.125 0.000 0.790 62 E N 0.263 120.477 120.200 0.022 0.000 2.097 62 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 62 E C 2.203 178.812 176.600 0.016 0.000 1.000 62 E CA 1.956 58.378 56.400 0.036 0.000 0.804 62 E CB -1.194 28.531 29.700 0.041 0.000 0.740 62 E HN 0.372 nan 8.360 nan 0.000 0.454 63 S N 0.305 116.005 115.700 0.001 0.000 2.419 63 S HA -0.121 4.348 4.470 -0.000 0.000 0.233 63 S C 1.802 176.396 174.600 -0.009 0.000 1.016 63 S CA 1.071 59.268 58.200 -0.004 0.000 0.974 63 S CB -0.432 62.763 63.200 -0.009 0.000 0.786 63 S HN 0.225 nan 8.310 nan 0.000 0.492 64 V N -1.719 118.183 119.914 -0.021 0.000 3.249 64 V HA 0.480 4.600 4.120 -0.000 0.000 0.338 64 V C 0.222 176.312 176.094 -0.006 0.000 1.363 64 V CA -0.141 62.145 62.300 -0.023 0.000 1.205 64 V CB -1.862 29.930 31.823 -0.051 0.000 1.164 64 V HN 0.398 nan 8.190 nan 0.000 0.458 65 N N 0.274 118.981 118.700 0.012 0.000 2.741 65 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 65 N C -0.183 175.363 175.510 0.060 0.000 1.115 65 N CA 1.057 54.128 53.050 0.034 0.000 0.724 65 N CB -1.540 36.965 38.487 0.031 0.000 1.090 65 N HN 0.678 nan 8.380 nan 0.000 0.558 66 L N -0.480 120.782 121.223 0.065 0.000 2.449 66 L HA 0.347 4.687 4.340 -0.000 0.000 0.255 66 L C 1.722 178.720 176.870 0.212 0.000 1.167 66 L CA -0.167 54.758 54.840 0.142 0.000 1.090 66 L CB 0.402 42.524 42.059 0.105 0.000 1.385 66 L HN 0.282 nan 8.230 nan 0.000 0.411 67 G N 1.599 110.495 108.800 0.160 0.000 2.712 67 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.212 67 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.212 67 G C 0.292 175.273 174.900 0.136 0.000 1.142 67 G CA 0.058 45.239 45.100 0.134 0.000 0.789 67 G HN 0.288 nan 8.290 nan 0.000 0.535 68 L N 0.530 121.857 121.223 0.174 0.000 2.294 68 L HA 0.506 4.845 4.340 -0.000 0.000 0.283 68 L C -0.498 176.456 176.870 0.141 0.000 1.015 68 L CA -0.880 54.047 54.840 0.146 0.000 0.831 68 L CB 1.862 44.004 42.059 0.139 0.000 1.217 68 L HN 0.089 nan 8.230 nan 0.000 0.420 69 Q N 4.134 123.932 119.800 -0.005 0.000 2.333 69 Q HA 0.806 5.146 4.340 -0.000 0.000 0.265 69 Q C -1.380 174.558 176.000 -0.104 0.000 0.989 69 Q CA -0.659 54.921 55.803 -0.371 0.000 0.842 69 Q CB 1.665 30.043 28.738 -0.600 0.000 1.262 69 Q HN 0.835 nan 8.270 nan 0.000 0.451 70 A N 4.105 126.843 122.820 -0.137 0.000 2.337 70 A HA 0.686 5.006 4.320 -0.000 0.000 0.329 70 A C -1.472 175.942 177.584 -0.282 0.000 1.146 70 A CA -0.545 51.400 52.037 -0.153 0.000 0.800 70 A CB 0.640 19.703 19.000 0.105 0.000 1.220 70 A HN 0.758 nan 8.150 nan 0.000 0.472 71 F N 2.186 122.001 119.950 -0.224 0.000 2.361 71 F HA 0.459 4.986 4.527 -0.000 0.000 0.364 71 F C 0.035 175.788 175.800 -0.079 0.000 1.117 71 F CA -0.101 57.841 58.000 -0.096 0.000 1.071 71 F CB 1.345 40.289 39.000 -0.093 0.000 1.188 71 F HN 0.336 nan 8.300 nan 0.000 0.464 72 I N 4.478 125.143 120.570 0.159 0.000 2.321 72 I HA 0.402 4.571 4.170 -0.000 0.000 0.291 72 I C -0.218 176.013 176.117 0.190 0.000 0.998 72 I CA -0.752 60.656 61.300 0.181 0.000 1.227 72 I CB 1.285 39.447 38.000 0.271 0.000 1.368 72 I HN 0.432 nan 8.210 nan 0.000 0.466 73 R N 5.337 125.922 120.500 0.141 0.000 2.198 73 R HA 0.510 4.850 4.340 -0.000 0.000 0.339 73 R C -0.976 175.387 176.300 0.106 0.000 1.020 73 R CA -0.515 55.663 56.100 0.129 0.000 0.864 73 R CB 1.384 31.735 30.300 0.085 0.000 1.105 73 R HN 0.375 nan 8.270 nan 0.000 0.463 74 V N 2.176 122.168 119.914 0.130 0.000 2.394 74 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 74 V C 0.184 176.300 176.094 0.037 0.000 1.031 74 V CA -0.495 61.836 62.300 0.052 0.000 0.881 74 V CB 1.724 33.538 31.823 -0.014 0.000 0.982 74 V HN 0.664 nan 8.190 nan 0.000 0.451 75 S N 4.568 120.255 115.700 -0.022 0.000 2.457 75 S HA 0.598 5.068 4.470 -0.000 0.000 0.289 75 S C -0.505 174.049 174.600 -0.076 0.000 1.163 75 S CA -0.425 57.760 58.200 -0.024 0.000 1.078 75 S CB 0.537 63.725 63.200 -0.020 0.000 0.987 75 S HN 0.546 nan 8.310 nan 0.000 0.482 76 I N 4.763 125.310 120.570 -0.039 0.000 2.499 76 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 76 I C 0.535 176.630 176.117 -0.036 0.000 0.992 76 I CA -0.522 60.735 61.300 -0.072 0.000 1.297 76 I CB 0.960 39.001 38.000 0.068 0.000 1.410 76 I HN 0.656 nan 8.210 nan 0.000 0.507 77 R N 4.275 124.751 120.500 -0.040 0.000 2.590 77 R HA 0.095 4.435 4.340 -0.000 0.000 0.274 77 R C -0.379 175.931 176.300 0.016 0.000 1.061 77 R CA -0.330 55.768 56.100 -0.004 0.000 1.081 77 R CB 0.281 30.586 30.300 0.009 0.000 0.984 77 R HN 0.290 nan 8.270 nan 0.000 0.448 78 K N 1.923 122.334 120.400 0.018 0.000 2.518 78 K HA 0.267 4.586 4.320 -0.000 0.000 0.244 78 K C -0.841 175.777 176.600 0.030 0.000 1.232 78 K CA -0.002 56.298 56.287 0.023 0.000 1.189 78 K CB 1.000 33.509 32.500 0.015 0.000 1.737 78 K HN 0.585 nan 8.250 nan 0.000 0.333 79 A N 0.551 123.396 122.820 0.042 0.000 2.556 79 A HA 0.485 4.804 4.320 -0.000 0.000 0.294 79 A C -0.947 176.673 177.584 0.060 0.000 1.091 79 A CA -0.916 51.151 52.037 0.050 0.000 0.704 79 A CB 0.965 20.001 19.000 0.061 0.000 1.300 79 A HN 0.336 nan 8.150 nan 0.000 0.406 80 K N 0.713 121.147 120.400 0.056 0.000 2.448 80 K HA 0.202 4.521 4.320 -0.000 0.000 0.278 80 K C -0.510 176.137 176.600 0.079 0.000 1.009 80 K CA 0.856 57.178 56.287 0.058 0.000 0.995 80 K CB 0.117 32.644 32.500 0.045 0.000 0.917 80 K HN 0.655 nan 8.250 nan 0.000 0.481 81 D N 1.183 121.633 120.400 0.083 0.000 2.603 81 D HA -0.240 4.399 4.640 -0.000 0.000 0.180 81 D C 0.921 177.303 176.300 0.137 0.000 0.972 81 D CA 1.483 55.546 54.000 0.106 0.000 1.022 81 D CB -1.162 39.705 40.800 0.112 0.000 1.079 81 D HN 0.626 nan 8.370 nan 0.000 0.455 82 A N 0.681 123.575 122.820 0.123 0.000 1.883 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 82 A C 2.196 179.844 177.584 0.106 0.000 1.186 82 A CA 2.133 54.229 52.037 0.098 0.000 0.624 82 A CB -0.408 18.628 19.000 0.061 0.000 0.822 82 A HN 0.357 nan 8.150 nan 0.000 0.444 83 R N -1.108 119.469 120.500 0.128 0.000 2.075 83 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 83 R C 2.312 178.693 176.300 0.134 0.000 1.126 83 R CA 1.569 57.781 56.100 0.186 0.000 0.963 83 R CB -0.222 30.210 30.300 0.220 0.000 0.858 83 R HN 0.673 nan 8.270 nan 0.000 0.435 84 E N 0.902 121.161 120.200 0.098 0.000 2.028 84 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 84 E C 1.370 177.989 176.600 0.031 0.000 0.988 84 E CA 1.640 58.071 56.400 0.052 0.000 0.799 84 E CB -0.055 29.678 29.700 0.055 0.000 0.755 84 E HN 0.143 nan 8.360 nan 0.000 0.447 85 D N -0.248 120.215 120.400 0.105 0.000 2.123 85 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 85 D C 1.670 178.034 176.300 0.107 0.000 0.992 85 D CA 0.993 55.097 54.000 0.174 0.000 0.833 85 D CB -0.472 40.538 40.800 0.350 0.000 0.954 85 D HN 0.229 nan 8.370 nan 0.000 0.455 86 F N 1.595 121.442 119.950 -0.172 0.000 2.102 86 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 86 F C 2.212 177.685 175.800 -0.546 0.000 1.105 86 F CA 1.496 59.158 58.000 -0.563 0.000 1.239 86 F CB -0.596 38.068 39.000 -0.559 0.000 0.991 86 F HN -0.049 nan 8.300 nan 0.000 0.474 87 A N 0.760 123.261 122.820 -0.531 0.000 1.865 87 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 87 A C 2.484 179.763 177.584 -0.508 0.000 1.191 87 A CA 2.371 54.078 52.037 -0.550 0.000 0.623 87 A CB -1.720 17.144 19.000 -0.226 0.000 0.826 87 A HN 0.569 nan 8.150 nan 0.000 0.444 88 A N -0.628 121.997 122.820 -0.326 0.000 1.917 88 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 88 A C 2.465 179.817 177.584 -0.385 0.000 1.182 88 A CA 2.406 54.285 52.037 -0.263 0.000 0.633 88 A CB -0.926 18.000 19.000 -0.122 0.000 0.819 88 A HN 0.498 nan 8.150 nan 0.000 0.448 89 S N -0.632 114.758 115.700 -0.517 0.000 2.371 89 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 89 S C 1.866 175.550 174.600 -1.526 0.000 1.029 89 S CA 1.224 58.956 58.200 -0.782 0.000 0.978 89 S CB -0.470 62.403 63.200 -0.544 0.000 0.833 89 S HN 0.341 nan 8.310 nan 0.000 0.466 90 V N 2.308 121.246 119.914 -1.625 0.000 2.392 90 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 90 V C 2.356 178.025 176.094 -0.708 0.000 1.059 90 V CA 1.623 63.118 62.300 -1.342 0.000 1.051 90 V CB -0.694 30.439 31.823 -1.149 0.000 0.658 90 V HN 0.392 nan 8.190 nan 0.000 0.455 91 R N -0.044 120.109 120.500 -0.579 0.000 2.193 91 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 91 R C 1.941 178.085 176.300 -0.259 0.000 1.110 91 R CA 1.048 56.944 56.100 -0.339 0.000 0.988 91 R CB -0.158 29.980 30.300 -0.271 0.000 0.871 91 R HN 0.475 nan 8.270 nan 0.000 0.458 92 K N -1.055 119.140 120.400 -0.341 0.000 2.374 92 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 92 K C -0.535 176.090 176.600 0.042 0.000 1.023 92 K CA 0.010 56.204 56.287 -0.156 0.000 1.103 92 K CB 0.514 32.934 32.500 -0.134 0.000 0.848 92 K HN 0.028 nan 8.250 nan 0.000 0.528 93 W N 2.681 123.953 121.300 -0.046 0.000 2.317 93 W HA 0.228 4.888 4.660 -0.001 0.000 0.327 93 W C -2.026 174.441 176.519 -0.088 0.000 1.036 93 W CA -2.962 54.371 57.345 -0.020 0.000 1.419 93 W CB 0.321 29.822 29.460 0.068 0.000 1.253 93 W HN -0.067 nan 8.180 nan 0.000 0.392 94 P HA -0.180 nan 4.420 nan 0.000 0.226 94 P C 1.199 178.448 177.300 -0.084 0.000 1.153 94 P CA 1.606 64.705 63.100 -0.003 0.000 0.777 94 P CB 0.235 31.931 31.700 -0.007 0.000 0.794 95 E N 0.116 120.217 120.200 -0.165 0.000 2.347 95 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 95 E C 0.308 176.698 176.600 -0.349 0.000 1.008 95 E CA 0.465 56.624 56.400 -0.403 0.000 0.852 95 E CB -0.617 28.617 29.700 -0.777 0.000 0.783 95 E HN 0.081 nan 8.360 nan 0.000 0.505 96 V N 2.528 122.352 119.914 -0.150 0.000 2.348 96 V HA 0.050 4.170 4.120 -0.000 0.000 0.270 96 V C 1.012 177.079 176.094 -0.046 0.000 1.037 96 V CA -0.303 61.965 62.300 -0.052 0.000 0.872 96 V CB 1.086 32.972 31.823 0.106 0.000 1.002 96 V HN 0.042 nan 8.190 nan 0.000 0.464 97 L N 3.815 125.017 121.223 -0.036 0.000 2.202 97 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 97 L C 1.143 177.978 176.870 -0.058 0.000 1.083 97 L CA 1.159 55.986 54.840 -0.021 0.000 0.790 97 L CB -0.021 42.068 42.059 0.050 0.000 0.942 97 L HN 0.852 nan 8.230 nan 0.000 0.452 98 S N -2.700 112.952 115.700 -0.080 0.000 2.564 98 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 98 S C -1.099 173.354 174.600 -0.244 0.000 1.124 98 S CA -1.119 56.956 58.200 -0.209 0.000 0.869 98 S CB 1.886 65.021 63.200 -0.108 0.000 1.105 98 S HN 0.015 nan 8.310 nan 0.000 0.472 99 C N 2.678 121.678 119.300 -0.501 0.000 2.607 99 C HA 0.798 5.257 4.460 -0.000 0.000 0.350 99 C C -2.119 172.616 174.990 -0.424 0.000 1.101 99 C CA -0.565 58.294 59.018 -0.266 0.000 1.282 99 C CB -0.673 26.963 27.740 -0.173 0.000 1.825 99 C HN 0.791 nan 8.230 nan 0.000 0.460 100 F N 4.452 124.533 119.950 0.219 0.000 2.529 100 F HA 0.661 5.188 4.527 0.000 0.000 0.320 100 F C 0.670 176.581 175.800 0.184 0.000 1.118 100 F CA -0.366 57.742 58.000 0.179 0.000 0.915 100 F CB 1.678 40.746 39.000 0.113 0.000 1.161 100 F HN 0.827 nan 8.300 nan 0.000 0.445 101 A N 5.030 128.007 122.820 0.261 0.000 2.454 101 A HA 0.642 4.962 4.320 -0.000 0.000 0.260 101 A C -0.474 177.108 177.584 -0.004 0.000 1.106 101 A CA -0.149 51.828 52.037 -0.101 0.000 0.780 101 A CB 0.010 18.910 19.000 -0.167 0.000 1.044 101 A HN 0.799 nan 8.150 nan 0.000 0.498 102 L N 1.581 122.766 121.223 -0.062 0.000 2.298 102 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 102 L C 1.650 178.488 176.870 -0.053 0.000 1.010 102 L CA -0.330 54.497 54.840 -0.022 0.000 0.812 102 L CB 1.949 44.014 42.059 0.009 0.000 1.331 102 L HN 0.883 nan 8.230 nan 0.000 0.450 103 T N -3.381 111.151 114.554 -0.037 0.000 3.081 103 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 103 T C 0.803 175.482 174.700 -0.035 0.000 1.113 103 T CA 0.310 62.388 62.100 -0.037 0.000 1.082 103 T CB 0.089 68.939 68.868 -0.030 0.000 0.939 103 T HN 0.655 nan 8.240 nan 0.000 0.506 104 G N 1.726 110.508 108.800 -0.031 0.000 2.630 104 G HA2 0.364 4.324 3.960 -0.000 0.000 0.223 104 G HA3 0.364 4.324 3.960 -0.000 0.000 0.223 104 G C 0.756 175.639 174.900 -0.028 0.000 1.434 104 G CA 0.064 45.148 45.100 -0.026 0.000 1.057 104 G HN 0.440 nan 8.290 nan 0.000 0.570 105 E N -1.142 119.046 120.200 -0.020 0.000 2.274 105 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 105 E C 0.296 176.886 176.600 -0.016 0.000 0.996 105 E CA 0.802 57.191 56.400 -0.018 0.000 0.840 105 E CB -0.265 29.428 29.700 -0.012 0.000 0.772 105 E HN 0.159 nan 8.360 nan 0.000 0.491 106 T N 2.361 116.909 114.554 -0.009 0.000 2.737 106 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 106 T C -0.031 174.653 174.700 -0.027 0.000 0.922 106 T CA -0.465 61.639 62.100 0.006 0.000 1.079 106 T CB 1.240 70.129 68.868 0.036 0.000 0.892 106 T HN 0.092 nan 8.240 nan 0.000 0.514 107 D N 1.981 122.352 120.400 -0.047 0.000 2.097 107 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 107 D C -0.025 176.048 176.300 -0.378 0.000 0.984 107 D CA 1.622 55.504 54.000 -0.196 0.000 0.826 107 D CB 0.114 40.835 40.800 -0.132 0.000 0.973 107 D HN 0.575 nan 8.370 nan 0.000 0.460 108 Y N -0.740 119.601 120.300 0.067 0.000 2.406 108 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 108 Y C -0.604 175.394 175.900 0.162 0.000 0.975 108 Y CA -1.132 57.053 58.100 0.142 0.000 1.056 108 Y CB 1.932 40.515 38.460 0.204 0.000 1.210 108 Y HN -0.242 nan 8.280 nan 0.000 0.448 109 L N 4.399 125.838 121.223 0.360 0.000 2.287 109 L HA 0.625 4.965 4.340 -0.000 0.000 0.287 109 L C -1.627 175.443 176.870 0.333 0.000 1.022 109 L CA -0.563 54.475 54.840 0.331 0.000 0.814 109 L CB 0.651 42.906 42.059 0.327 0.000 1.217 109 L HN 0.508 nan 8.230 nan 0.000 0.420 110 L N 4.459 125.844 121.223 0.269 0.000 2.325 110 L HA 0.555 4.895 4.340 -0.000 0.000 0.278 110 L C -0.171 176.728 176.870 0.049 0.000 1.023 110 L CA 0.015 54.965 54.840 0.183 0.000 0.811 110 L CB 1.643 43.852 42.059 0.250 0.000 1.249 110 L HN 0.607 nan 8.230 nan 0.000 0.431 111 Q N 1.912 121.670 119.800 -0.070 0.000 2.333 111 Q HA 0.836 5.175 4.340 -0.000 0.000 0.268 111 Q C -1.446 174.433 176.000 -0.202 0.000 1.007 111 Q CA -0.582 55.020 55.803 -0.335 0.000 0.810 111 Q CB 1.980 30.470 28.738 -0.413 0.000 1.264 111 Q HN 0.808 nan 8.270 nan 0.000 0.452 112 A N 3.412 126.086 122.820 -0.243 0.000 2.556 112 A HA 0.829 5.149 4.320 -0.000 0.000 0.294 112 A C -1.873 175.490 177.584 -0.368 0.000 1.091 112 A CA -0.534 51.388 52.037 -0.193 0.000 0.704 112 A CB 1.196 20.173 19.000 -0.038 0.000 1.300 112 A HN 0.676 nan 8.150 nan 0.000 0.406 113 F N -0.087 119.523 119.950 -0.567 0.000 2.551 113 F HA 0.821 5.348 4.527 -0.001 0.000 0.316 113 F C -0.716 174.537 175.800 -0.912 0.000 1.089 113 F CA -0.169 57.565 58.000 -0.443 0.000 0.915 113 F CB 2.207 41.047 39.000 -0.266 0.000 1.186 113 F HN 0.504 nan 8.300 nan 0.000 0.456 114 F N -0.857 119.217 119.950 0.207 0.000 2.662 114 F HA 0.296 4.822 4.527 -0.001 0.000 0.312 114 F C 1.019 176.902 175.800 0.137 0.000 1.113 114 F CA -0.844 57.246 58.000 0.150 0.000 0.951 114 F CB 1.592 40.707 39.000 0.193 0.000 1.344 114 F HN 0.467 nan 8.300 nan 0.000 0.462 115 T N -2.693 112.034 114.554 0.289 0.000 2.770 115 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 115 T C -0.077 174.717 174.700 0.157 0.000 1.039 115 T CA 1.720 63.927 62.100 0.179 0.000 1.142 115 T CB -0.350 68.595 68.868 0.129 0.000 0.868 115 T HN 0.671 nan 8.240 nan 0.000 0.435 119 A N 0.983 123.887 122.820 0.140 0.000 1.898 119 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 119 A C 1.897 179.561 177.584 0.134 0.000 1.181 119 A CA 1.313 53.479 52.037 0.215 0.000 0.620 119 A CB -0.924 18.254 19.000 0.296 0.000 0.819 119 A HN 0.362 nan 8.150 nan 0.000 0.442 120 F N 0.961 120.767 119.950 -0.239 0.000 2.095 120 F HA -0.193 4.334 4.527 0.000 0.000 0.298 120 F C 2.743 178.402 175.800 -0.234 0.000 1.104 120 F CA 1.992 59.571 58.000 -0.703 0.000 1.232 120 F CB -0.448 38.199 39.000 -0.588 0.000 0.987 120 F HN 0.244 nan 8.300 nan 0.000 0.475 121 S N -0.986 114.731 115.700 0.028 0.000 2.370 121 S HA -0.335 4.134 4.470 -0.000 0.000 0.226 121 S C 2.187 176.761 174.600 -0.043 0.000 1.033 121 S CA 1.766 59.965 58.200 -0.002 0.000 1.011 121 S CB -0.823 62.425 63.200 0.080 0.000 0.852 121 S HN 0.720 nan 8.310 nan 0.000 0.457 122 H N 0.229 119.257 119.070 -0.071 0.000 2.353 122 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 122 H C 1.731 177.005 175.328 -0.091 0.000 1.090 122 H CA 2.114 58.129 56.048 -0.054 0.000 1.327 122 H CB -0.925 28.840 29.762 0.006 0.000 1.383 122 H HN 0.529 nan 8.280 nan 0.000 0.508 123 F N 0.313 120.043 119.950 -0.366 0.000 2.069 123 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 123 F C 2.319 177.810 175.800 -0.515 0.000 1.113 123 F CA 1.709 59.428 58.000 -0.469 0.000 1.214 123 F CB -0.918 37.890 39.000 -0.320 0.000 0.978 123 F HN 0.063 nan 8.300 nan 0.000 0.474 124 V N 0.928 120.393 119.914 -0.750 0.000 2.261 124 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 124 V C 2.530 178.338 176.094 -0.478 0.000 1.047 124 V CA 2.225 64.090 62.300 -0.725 0.000 1.015 124 V CB -0.774 30.698 31.823 -0.586 0.000 0.642 124 V HN 0.396 nan 8.190 nan 0.000 0.446 125 L N -0.269 120.767 121.223 -0.312 0.000 2.056 125 L HA -0.117 4.222 4.340 -0.000 0.000 0.207 125 L C 1.990 178.739 176.870 -0.202 0.000 1.078 125 L CA 1.495 56.222 54.840 -0.188 0.000 0.749 125 L CB -0.524 41.482 42.059 -0.087 0.000 0.901 125 L HN 0.358 nan 8.230 nan 0.000 0.433 126 D N -2.016 118.229 120.400 -0.259 0.000 2.367 126 D HA 0.018 4.658 4.640 -0.000 0.000 0.207 126 D C 1.593 177.709 176.300 -0.306 0.000 1.034 126 D CA 0.632 54.500 54.000 -0.221 0.000 0.861 126 D CB 0.786 41.498 40.800 -0.147 0.000 0.943 126 D HN 0.238 nan 8.370 nan 0.000 0.515 127 T N 0.084 114.338 114.554 -0.501 0.000 3.280 127 T HA 0.053 4.403 4.350 -0.000 0.000 0.256 127 T C 1.544 175.866 174.700 -0.631 0.000 0.995 127 T CA -0.255 61.496 62.100 -0.581 0.000 1.144 127 T CB 0.202 68.571 68.868 -0.832 0.000 1.140 127 T HN -0.073 nan 8.240 nan 0.000 0.423 128 L N 1.961 122.596 121.223 -0.980 0.000 1.961 128 L HA 0.204 4.543 4.340 -0.000 0.000 0.209 128 L C 2.098 178.831 176.870 -0.229 0.000 1.075 128 L CA 1.801 56.246 54.840 -0.658 0.000 0.749 128 L CB -0.918 40.655 42.059 -0.810 0.000 0.890 128 L HN 0.224 nan 8.230 nan 0.000 0.433 129 L N -0.290 120.781 121.223 -0.254 0.000 2.191 129 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 129 L C 2.451 179.284 176.870 -0.062 0.000 1.103 129 L CA 1.217 55.981 54.840 -0.126 0.000 0.769 129 L CB -0.771 41.212 42.059 -0.126 0.000 0.908 129 L HN 0.552 nan 8.230 nan 0.000 0.438 130 S N -2.363 113.291 115.700 -0.077 0.000 2.522 130 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 130 S C 1.024 175.662 174.600 0.063 0.000 0.986 130 S CA -0.146 58.042 58.200 -0.020 0.000 0.929 130 S CB -0.512 62.657 63.200 -0.051 0.000 0.769 130 S HN 0.387 nan 8.310 nan 0.000 0.529 131 H N 3.426 122.513 119.070 0.029 0.000 2.929 131 H HA -0.001 4.555 4.556 -0.000 0.000 0.317 131 H C 1.791 177.145 175.328 0.044 0.000 1.031 131 H CA 0.893 57.012 56.048 0.117 0.000 1.466 131 H CB 0.410 30.314 29.762 0.238 0.000 1.482 131 H HN 0.564 nan 8.280 nan 0.000 0.561 132 H N 3.013 122.013 119.070 -0.117 0.000 2.489 132 H HA -0.089 4.468 4.556 0.000 0.000 0.295 132 H C 1.402 176.798 175.328 0.114 0.000 1.082 132 H CA 1.153 57.189 56.048 -0.021 0.000 1.295 132 H CB -0.296 29.409 29.762 -0.095 0.000 1.380 132 H HN 0.651 nan 8.280 nan 0.000 0.548 133 G N 1.016 109.688 108.800 -0.214 0.000 2.777 133 G HA2 0.166 4.125 3.960 -0.000 0.000 0.211 133 G HA3 0.166 4.125 3.960 -0.000 0.000 0.211 133 G C 0.264 175.112 174.900 -0.087 0.000 1.149 133 G CA 0.080 45.120 45.100 -0.100 0.000 0.785 133 G HN 0.237 nan 8.290 nan 0.000 0.536 134 V N 1.244 121.132 119.914 -0.044 0.000 2.383 134 V HA 0.174 4.294 4.120 -0.000 0.000 0.275 134 V C 1.097 177.146 176.094 -0.074 0.000 1.036 134 V CA -0.376 61.832 62.300 -0.152 0.000 0.889 134 V CB 1.547 33.291 31.823 -0.131 0.000 0.985 134 V HN 0.388 nan 8.190 nan 0.000 0.459 135 Q N 3.115 122.866 119.800 -0.082 0.000 2.089 135 Q HA 0.030 4.370 4.340 -0.000 0.000 0.195 135 Q C 0.109 176.086 176.000 -0.039 0.000 0.963 135 Q CA 1.100 56.878 55.803 -0.042 0.000 0.834 135 Q CB 0.577 29.296 28.738 -0.032 0.000 0.906 135 Q HN 0.802 nan 8.270 nan 0.000 0.452 136 D N -1.857 118.513 120.400 -0.049 0.000 2.639 136 D HA 0.637 5.277 4.640 -0.000 0.000 0.271 136 D C -2.028 174.252 176.300 -0.033 0.000 1.254 136 D CA -0.067 53.913 54.000 -0.033 0.000 0.810 136 D CB 2.168 42.959 40.800 -0.015 0.000 1.351 136 D HN 0.244 nan 8.370 nan 0.000 0.427 137 A N 1.001 123.814 122.820 -0.011 0.000 2.574 137 A HA 0.711 5.030 4.320 -0.000 0.000 0.297 137 A C -1.583 176.026 177.584 0.042 0.000 1.062 137 A CA -0.683 51.364 52.037 0.016 0.000 0.686 137 A CB 1.709 20.716 19.000 0.013 0.000 1.285 137 A HN 0.438 nan 8.150 nan 0.000 0.403 138 Q N 0.420 120.255 119.800 0.058 0.000 2.389 138 Q HA 0.851 5.191 4.340 -0.000 0.000 0.277 138 Q C -1.086 174.948 176.000 0.058 0.000 1.082 138 Q CA -0.843 54.999 55.803 0.065 0.000 0.810 138 Q CB 2.187 30.950 28.738 0.042 0.000 1.374 138 Q HN 0.486 nan 8.270 nan 0.000 0.422 139 S N 0.701 116.416 115.700 0.025 0.000 2.570 139 S HA 0.762 5.231 4.470 -0.000 0.000 0.286 139 S C -1.012 173.389 174.600 -0.332 0.000 1.099 139 S CA -0.737 57.372 58.200 -0.151 0.000 0.913 139 S CB 2.032 65.115 63.200 -0.194 0.000 1.085 139 S HN 0.612 nan 8.310 nan 0.000 0.480 140 S N 0.671 116.089 115.700 -0.470 0.000 2.634 140 S HA 0.847 5.317 4.470 -0.000 0.000 0.296 140 S C -1.454 172.730 174.600 -0.693 0.000 1.104 140 S CA -0.616 57.349 58.200 -0.392 0.000 0.920 140 S CB 0.725 63.841 63.200 -0.139 0.000 1.111 140 S HN 0.534 nan 8.310 nan 0.000 0.493 141 F N 0.077 120.020 119.950 -0.010 0.000 2.588 141 F HA 0.490 5.017 4.527 -0.001 0.000 0.314 141 F C -0.330 175.478 175.800 0.012 0.000 1.069 141 F CA -1.118 56.866 58.000 -0.027 0.000 0.931 141 F CB 1.072 39.991 39.000 -0.135 0.000 1.260 141 F HN 0.170 nan 8.300 nan 0.000 0.465 142 V N 3.657 123.694 119.914 0.204 0.000 2.470 142 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 142 V C 0.830 176.982 176.094 0.096 0.000 1.040 142 V CA 0.163 62.542 62.300 0.131 0.000 1.008 142 V CB 0.615 32.507 31.823 0.116 0.000 0.990 142 V HN 0.742 nan 8.190 nan 0.000 0.477 143 L N 3.478 124.741 121.223 0.067 0.000 2.202 143 L HA 0.260 4.600 4.340 -0.000 0.000 0.205 143 L C 1.024 177.920 176.870 0.043 0.000 1.083 143 L CA 0.856 55.724 54.840 0.047 0.000 0.790 143 L CB 0.099 42.177 42.059 0.032 0.000 0.942 143 L HN 0.582 nan 8.230 nan 0.000 0.452 144 K N 0.314 120.742 120.400 0.046 0.000 2.570 144 K HA 0.130 4.450 4.320 -0.000 0.000 0.256 144 K C -1.188 175.444 176.600 0.054 0.000 0.939 144 K CA -0.467 55.847 56.287 0.046 0.000 0.833 144 K CB 1.866 34.386 32.500 0.034 0.000 1.318 144 K HN -0.156 nan 8.250 nan 0.000 0.433 145 E N 5.666 125.907 120.200 0.068 0.000 2.194 145 E HA 0.096 4.445 4.350 -0.000 0.000 0.284 145 E C 0.475 177.118 176.600 0.072 0.000 1.035 145 E CA -0.397 56.051 56.400 0.081 0.000 0.836 145 E CB 0.608 30.370 29.700 0.103 0.000 1.070 145 E HN 0.481 nan 8.360 nan 0.000 0.401 146 I N 3.713 124.322 120.570 0.065 0.000 2.867 146 I HA 0.092 4.262 4.170 -0.000 0.000 0.265 146 I C 0.743 176.901 176.117 0.069 0.000 1.162 146 I CA 0.964 62.297 61.300 0.055 0.000 1.471 146 I CB -0.529 37.493 38.000 0.037 0.000 1.123 146 I HN 0.508 nan 8.210 nan 0.000 0.440 147 K N 0.212 120.670 120.400 0.096 0.000 2.557 147 K HA 0.293 4.612 4.320 -0.000 0.000 0.261 147 K C -1.311 175.413 176.600 0.207 0.000 0.932 147 K CA -0.511 55.845 56.287 0.115 0.000 0.829 147 K CB 1.990 34.537 32.500 0.079 0.000 1.358 147 K HN 0.074 nan 8.250 nan 0.000 0.430 148 H N 2.170 121.279 119.070 0.066 0.000 3.287 148 H HA 0.214 4.770 4.556 -0.000 0.000 0.330 148 H C -2.102 173.264 175.328 0.063 0.000 1.064 148 H CA -0.230 55.866 56.048 0.079 0.000 1.544 148 H CB 1.868 31.693 29.762 0.104 0.000 1.918 148 H HN 0.698 nan 8.280 nan 0.000 0.477 149 T N 1.921 116.331 114.554 -0.240 0.000 2.906 149 T HA 0.202 4.551 4.350 -0.000 0.000 0.295 149 T C 1.120 175.661 174.700 -0.264 0.000 1.075 149 T CA 0.103 62.042 62.100 -0.268 0.000 1.005 149 T CB 1.567 70.378 68.868 -0.095 0.000 1.136 149 T HN 0.651 nan 8.240 nan 0.000 0.498 150 T N -0.051 114.388 114.554 -0.193 0.000 3.107 150 T HA 0.264 4.614 4.350 -0.000 0.000 0.249 150 T C 0.556 175.232 174.700 -0.041 0.000 1.096 150 T CA -0.251 61.792 62.100 -0.094 0.000 1.012 150 T CB -0.038 68.790 68.868 -0.067 0.000 0.977 150 T HN 0.336 nan 8.240 nan 0.000 0.527 151 S N 2.222 117.899 115.700 -0.039 0.000 2.465 151 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 151 S C 0.230 174.831 174.600 0.002 0.000 1.201 151 S CA -0.734 57.458 58.200 -0.014 0.000 1.053 151 S CB 0.300 63.493 63.200 -0.012 0.000 0.953 151 S HN 0.409 nan 8.310 nan 0.000 0.488 152 L N 5.417 126.648 121.223 0.013 0.000 2.439 152 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 152 L C -1.725 175.175 176.870 0.049 0.000 1.179 152 L CA -1.818 53.042 54.840 0.032 0.000 0.828 152 L CB -0.067 42.017 42.059 0.042 0.000 1.106 152 L HN 0.352 nan 8.230 nan 0.000 0.467 153 P HA 0.120 nan 4.420 nan 0.000 0.275 153 P C -0.090 177.309 177.300 0.165 0.000 1.227 153 P CA -0.136 63.024 63.100 0.099 0.000 0.781 153 P CB 1.255 33.017 31.700 0.103 0.000 0.906 154 L N 1.720 122.978 121.223 0.058 0.000 2.920 154 L HA 0.200 4.540 4.340 -0.000 0.000 0.257 154 L C 1.903 178.604 176.870 -0.283 0.000 1.150 154 L CA 0.109 54.877 54.840 -0.121 0.000 0.959 154 L CB -0.343 41.662 42.059 -0.090 0.000 1.321 154 L HN 0.289 nan 8.230 nan 0.000 0.555 155 N N 0.560 119.211 118.700 -0.080 0.000 2.205 155 N HA -0.228 4.512 4.740 -0.000 0.000 0.186 155 N C 1.763 177.221 175.510 -0.086 0.000 1.015 155 N CA 1.398 54.410 53.050 -0.062 0.000 0.862 155 N CB -0.103 38.392 38.487 0.014 0.000 0.986 155 N HN 0.522 nan 8.380 nan 0.000 0.429 156 H N 0.764 119.833 119.070 -0.003 0.000 2.457 156 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 156 H C 1.817 177.143 175.328 -0.002 0.000 1.092 156 H CA 0.833 56.880 56.048 -0.003 0.000 1.309 156 H CB -0.600 29.159 29.762 -0.004 0.000 1.382 156 H HN 0.308 nan 8.280 nan 0.000 0.535 157 L N 0.527 121.448 121.223 -0.503 0.000 2.376 157 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 157 L C 1.262 178.060 176.870 -0.121 0.000 1.133 157 L CA 0.175 54.859 54.840 -0.260 0.000 0.816 157 L CB -0.137 41.735 42.059 -0.311 0.000 0.933 157 L HN 0.072 nan 8.230 nan 0.000 0.449 158 L N 0.000 121.158 121.223 -0.108 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 158 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502